ChemSpider 2D Image | 1,5-Anhydro-1-[(1R)-3-(carboxymethyl)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4,6,9-tetrahydro-1H-benzo[g]isochromen-8-yl]-2,3,6-trideoxy-3-(dimethylamino)-D-erythro-hexitol | C24H29NO9


  • Molecular FormulaC24H29NO9
  • Average mass475.488 Da
  • Monoisotopic mass475.184235 Da
  • ChemSpider ID2343064
  • defined stereocentres - 3 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,5-Anhydro-1-[(1R)-3-(carboxymethyl)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4,6,9-tetrahydro-1H-benzo[g]isochromen-8-yl]-2,3,6-trideoxy-3-(dimethylamino)-D-erythro-hexitol [ACD/IUPAC Name]
1,5-Anhydro-1-[(1R)-3-(carboxymethyl)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4,6,9-tetrahydro-1H-benzo[g]isochromen-8-yl]-2,3,6-tridesoxy-3-(dimethylamino)-D-erythro-hexitol [German] [ACD/IUPAC Name]
1,5-Anhydro-1-[(1R)-3-(carboxyméthyl)-5,10-dihydroxy-1-méthyl-6,9-dioxo-3,4,6,9-tétrahydro-1H-benzo[g]isochromén-8-yl]-2,3,6-tridésoxy-3-(diméthylamino)-D-érythro-hexitol [French] [ACD/IUPAC Name]
D-erythro-Hexitol, 1,5-anhydro-1-C-[(1R)-3-(carboxymethyl)-3,4,6,9-tetrahydro-5,10-dihydroxy-1-methyl-6,9-dioxo-1H-naphtho[2,3-c]pyran-8-yl]-2,3,6-trideoxy-3-(dimethylamino)- [ACD/Index Name]
1H-Naphtho(2,3-c)pyran-3-acetic acid, 3,4,5,10-tetrahydro-6,9-dihydroxy-1-methyl-5,10-dioxo-8-(2,3,6-trideoxy-3-(dimethylamino)-D-arabino-hexopyranosyl)-, (1R-trans)-
97343-12-9 [RN]
Dihydromederrhodin A
Mederrhodin B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 742.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 403.0±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 117.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 320.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-021  (Modified Grain method)
    Subcooled liquid VP: 2.64E-017 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  711.7
       log Kow used: -1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.338E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.56  (KowWin est)
  Log Kaw used:  -26.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1526
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0044
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4334
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.52E-015 Pa (2.64E-017 mm Hg)
  Log Koa (Koawin est  ): 24.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+008 
       Octanol/air (Koa) model:  1.03E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6514 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.979E+024  hours   (3.325E+023 days)
    Half-Life from Model Lake : 8.705E+025  hours   (3.627E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22e-010       1.18         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr


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